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OAKWOOD-ZINC04243716

 MMsINC code: MMs02548997
Type: Tautomer
Formula: C10H7BrF2O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\O)/C(F)F
InChI:   InChI=1/C10H7BrF2O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-5,10,15H/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.064 g/mol  logS: -3.48819  SlogP: 3.7587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0125181  Sterimol/B1: 2.39292  Sterimol/B2: 2.48282  Sterimol/B3: 2.54384
  Sterimol/B4: 5.04475  Sterimol/L: 13.8404 
 
 Surface and Volume Properties
  Accessible surface: 410.694  Positive charged surface: 133.11  Negative charged surface: 277.585  Volume: 194.625
  Hydrophobic surface: 271.848  Hydrophilic surface: 138.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02548995
OAKWOOD-ZINC04243716